GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498474
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -783.144559270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5158 -3.5121 -1.3850 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6290 -87.4285 -70.3081 -5.6657 13.6161 -2.5618

JOB |

Energies

Energy Value Units
SCF Done: -783.144559270 Eh
Zero-point correction 0.148704 Eh
Thermal correction to Energy 0.167528 Eh
Thermal correction to Enthalpy 0.168473 Eh
Thermal correction to Gibbs Free Energy 0.101855 Eh
Sum of electronic and zero-point Energies -782.995855 Eh
Sum of electronic and thermal Energies -782.977031 Eh
Sum of electronic and thermal Enthalpies -782.976087 Eh
Sum of electronic and thermal Free Energies -783.042704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5158 -3.5121 -1.3850 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6290 -87.4285 -70.3081 -5.6657 13.6161 -2.5618

JOB |

Energies

Energy Value Units
SCF Done: -783.144559270 Eh

Energy Value Units
HF -783.1445593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5158 -3.5121 -1.3850 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6290 -87.4285 -70.3081 -5.6657 13.6161 -2.5618

JOB |

Energies

Energy Value Units
SCF Done: -783.144559270 Eh

Energy Value Units
HF -783.1445593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5158 -3.5121 -1.3850 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6290 -87.4285 -70.3081 -5.6657 13.6161 -2.5618

JOB |

Energies

Energy Value Units
SCF Done: -783.182431613 Eh

Energy Value Units
HF -783.1824316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6600 -3.2514 -1.2532 3.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9872 -86.0882 -69.7407 -5.3142 13.1271 -2.5299

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